Autonomous experimentation has emerged as an efficient approach to accelerate the pace of materials discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials and nanoparticles, examples of autonomous tools for physical vapor deposition are scarce yet important for the semiconductor industry. Here, we report the design and implementation of an autonomous workflow for sputter deposition of thin films with controlled composition, leveraging a highly automated sputtering reactor custom-controlled by Python, optical emission spectroscopy (OES), and a Bayesian optimization algorithm. We modeled film composition, measured by x-ray fluorescence, as a linear function of emission lines monitored during the co-sputtering from elemental Zn and Ti targets in N$_2$ atmosphere. A Bayesian control algorithm, informed by OES, navigates the space of sputtering power to fabricate films with user-defined composition, by minimizing the absolute error between desired and measured emission signals. We validated our approach by autonomously fabricating Zn$_x$Ti$_{1-x}$N$_y$ films with deviations from the targeted cation composition within relative 3.5 %, even for 15 nm thin films, demonstrating that the proposed approach can reliably synthesize thin films with specific composition and minimal human interference. Moreover, the proposed method can be extended to more difficult synthesis experiments where plasma intensity depends non-linearly on pressure, or the elemental sticking coefficients strongly depend on the substrate temperature.

Factor graphs are a very powerful graphical representation, used to model many problems in robotics. They are widely spread in the areas of Simultaneous Localization and Mapping (SLAM), computer vision, and localization. In this paper we describe an approach to fill the gap with other areas, such as optimal control, by presenting an extension of Factor Graph Solvers to constrained optimization. The core idea of our method is to encapsulate the Augmented Lagrangian (AL) method in factors of the graph that can be integrated straightforwardly in existing factor graph solvers. We show the generality of our approach by addressing three applications, arising from different areas: pose estimation, rotation synchronization and Model Predictive Control (MPC) of a pseudo-omnidirectional platform. We implemented our approach using C++ and ROS. Besides the generality of the approach, application results show that we can favorably compare against domain specific approaches.

Gradient-based optimization is now ubiquitous across graphics, but unfortunately can not be applied to problems with undefined or zero gradients. To circumvent this issue, the loss function can be manually replaced by a "surrogate" that has similar minima but is differentiable. Our proposed framework, ZeroGrads, automates this process by learning a neural approximation of the objective function, the surrogate, which in turn can be used to differentiate through arbitrary black-box graphics pipelines. We train the surrogate on an actively smoothed version of the objective and encourage locality, focusing the surrogate's capacity on what matters at the current training episode. The fitting is performed online, alongside the parameter optimization, and self-supervised, without pre-computed data or pre-trained models. As sampling the objective is expensive (it requires a full rendering or simulator run), we devise an efficient sampling scheme that allows for tractable run-times and competitive performance at little overhead. We demonstrate optimizing diverse non-convex, non-differentiable black-box problems in graphics, such as visibility in rendering, discrete parameter spaces in procedural modelling or optimal control in physics-driven animation. In contrast to more traditional algorithms, our approach scales well to higher dimensions, which we demonstrate on problems with up to 35k interlinked variables.

Evolutionary multi-objective optimization (EMO) algorithms have been demonstrated to be effective in solving multi-criteria decision-making problems. In real-world applications, analysts often employ several algorithms concurrently and compare their solution sets to gain insight into the characteristics of different algorithms and explore a broader range of feasible solutions. However, EMO algorithms are typically treated as black boxes, leading to difficulties in performing detailed analysis and comparisons between the internal evolutionary processes. Inspired by the successful application of visual analytics tools in explainable AI, we argue that interactive visualization can significantly enhance the comparative analysis between multiple EMO algorithms. In this paper, we present a visual analytics framework that enables the exploration and comparison of evolutionary processes in EMO algorithms. Guided by a literature review and expert interviews, the proposed framework addresses various analytical tasks and establishes a multi-faceted visualization design to support the comparative analysis of intermediate generations in the evolution as well as solution sets. We demonstrate the effectiveness of our framework through case studies on benchmarking and real-world multi-objective optimization problems to elucidate how analysts can leverage our framework to inspect and compare diverse algorithms.

We investigate the problem of compound estimation of normal means while accounting for the presence of side information. Leveraging the empirical Bayes framework, we develop a nonparametric integrative Tweedie (NIT) approach that incorporates structural knowledge encoded in multivariate auxiliary data to enhance the precision of compound estimation. Our approach employs convex optimization tools to estimate the gradient of the log-density directly, enabling the incorporation of structural constraints. We conduct theoretical analyses of the asymptotic risk of NIT and establish the rate at which NIT converges to the oracle estimator. As the dimension of the auxiliary data increases, we accurately quantify the improvements in estimation risk and the associated deterioration in convergence rate. The numerical performance of NIT is illustrated through the analysis of both simulated and real data, demonstrating its superiority over existing methods.

In the past few years, there has been considerable interest in two prominent approaches for Distributionally Robust Optimization (DRO): Divergence-based and Wasserstein-based methods. The divergence approach models misspecification in terms of likelihood ratios, while the latter models it through a measure of distance or cost in actual outcomes. Building upon these advances, this paper introduces a novel approach that unifies these methods into a single framework based on optimal transport (OT) with conditional moment constraints. Our proposed approach, for example, makes it possible for optimal adversarial distributions to simultaneously perturb likelihood and outcomes, while producing an optimal (in an optimal transport sense) coupling between the baseline model and the adversarial model.Additionally, the paper investigates several duality results and presents tractable reformulations that enhance the practical applicability of this unified framework.

Selective inference methods are developed for group lasso estimators for use with a wide class of distributions and loss functions. The method includes the use of exponential family distributions, as well as quasi-likelihood modeling for overdispersed count data, for example, and allows for categorical or grouped covariates as well as continuous covariates. A randomized group-regularized optimization problem is studied. The added randomization allows us to construct a post-selection likelihood which we show to be adequate for selective inference when conditioning on the event of the selection of the grouped covariates. This likelihood also provides a selective point estimator, accounting for the selection by the group lasso. Confidence regions for the regression parameters in the selected model take the form of Wald-type regions and are shown to have bounded volume. The selective inference method for grouped lasso is illustrated on data from the national health and nutrition examination survey while simulations showcase its behaviour and favorable comparison with other methods.

This paper provides an overview of the historical progression of distributed optimization techniques, tracing their development from early duality-based methods pioneered by Dantzig, Wolfe, and Benders in the 1960s to the emergence of the Augmented Lagrangian Alternating Direction Inexact Newton (ALADIN) algorithm. The initial focus on Lagrangian relaxation for convex problems and decomposition strategies led to the refinement of methods like the Alternating Direction Method of Multipliers (ADMM). The resurgence of interest in distributed optimization in the late 2000s, particularly in machine learning and imaging, demonstrated ADMM's practical efficacy and its unifying potential. This overview also highlights the emergence of the proximal center method and its applications in diverse domains. Furthermore, the paper underscores the distinctive features of ALADIN, which offers convergence guarantees for non-convex scenarios without introducing auxiliary variables, differentiating it from traditional augmentation techniques. In essence, this work encapsulates the historical trajectory of distributed optimization and underscores the promising prospects of ALADIN in addressing non-convex optimization challenges.

In this paper, the problem of drone-assisted collaborative learning is considered. In this scenario, swarm of intelligent wireless devices train a shared neural network (NN) model with the help of a drone. Using its sensors, each device records samples from its environment to gather a local dataset for training. The training data is severely heterogeneous as various devices have different amount of data and sensor noise level. The intelligent devices iteratively train the NN on their local datasets and exchange the model parameters with the drone for aggregation. For this system, the convergence rate of collaborative learning is derived while considering data heterogeneity, sensor noise levels, and communication errors, then, the drone trajectory that maximizes the final accuracy of the trained NN is obtained. The proposed trajectory optimization approach is aware of both the devices data characteristics (i.e., local dataset size and noise level) and their wireless channel conditions, and significantly improves the convergence rate and final accuracy in comparison with baselines that only consider data characteristics or channel conditions. Compared to state-of-the-art baselines, the proposed approach achieves an average 3.85% and 3.54% improvement in the final accuracy of the trained NN on benchmark datasets for image recognition and semantic segmentation tasks, respectively. Moreover, the proposed framework achieves a significant speedup in training, leading to an average 24% and 87% saving in the drone hovering time, communication overhead, and battery usage, respectively for these tasks.

Developing extended hydrodynamics equations valid for both dense and rarefied gases remains a great challenge. A systematical solution for this challenge is the moment method describing both dense and rarefied gas behaviors with moments of gas molecule velocity distributions. Among moment methods, the maximal entropy moment method (MEM) stands out for its well-posedness and stability, which utilizes velocity distributions with maximized entropy. However, finding such distributions requires solving an ill-conditioned and computation-demanding optimization problem. This problem causes numerical overflow and breakdown when the numerical precision is insufficient, especially for flows like high-speed shock waves. It also prevents modern GPUs from accelerating optimization with their enormous single floating-point precision computation power. This paper aims to stabilize MEM, making it practical for simulating very strong normal shock waves on modern GPUs at single precision. We propose the gauge transformations for MEM, making the optimization less ill-conditioned. We also tackle numerical overflow and breakdown by adopting the canonical form of distribution and Newton's modified optimization method. With these techniques, we achieved a single-precision GPU simulation of a Mach 10 shock wave with 35 moments MEM, surpassing the previous double-precision results of Mach 4. Moreover, we argued that over-refined spatial mesh degrades both the accuracy and stability of MEM. Overall, this paper makes the maximal entropy moment method practical for simulating very strong normal shock waves on modern GPUs at single-precision, with significant stability improvement compared to previous methods.